(1S,3R,4S,8R,9S)-3-bromo-9-chloro-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-4-ol
| Internal ID | 156a3710-65b1-483e-90e1-7c048b4cdd45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1S,3R,4S,8R,9S)-3-bromo-9-chloro-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22BrClO/c1-13(2)12(16)10(18)6-9-7-14(3)4-5-15(9,13)8-11(14)17/h7,10-12,18H,4-6,8H2,1-3H3/t10-,11-,12-,14+,15-/m0/s1 |
| InChI Key | GERMJTUOMAFORB-JVSQWTDWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22BrClO |
| Molecular Weight | 333.69 g/mol |
| Exact Mass | 332.05426 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4S,8R,9S)-3-bromo-9-chloro-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r4s8r9s-3-bromo-9-chloro-228-trimethyltricyclo622016dodec-6-en-4-ol.jpg "2D Structure of (1S,3R,4S,8R,9S)-3-bromo-9-chloro-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7867 | 78.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5133 | 51.33% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6156 | 61.56% |
| P-glycoprotein inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein substrate | - | 0.8030 | 80.30% |
| CYP3A4 substrate | + | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.7534 | 75.34% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.7457 | 74.57% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | - | 0.7597 | 75.97% |
| CYP inhibitory promiscuity | - | 0.7660 | 76.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8534 | 85.34% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9282 | 92.82% |
| Skin irritation | + | 0.5115 | 51.15% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5624 | 56.24% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | + | 0.5083 | 50.83% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.6592 | 65.92% |
| Estrogen receptor binding | - | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.5500 | 55.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5855 | 58.55% |
| Aromatase binding | - | 0.5231 | 52.31% |
| PPAR gamma | - | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.61% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.36% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.01% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.18% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14486207 |
| LOTUS | LTS0086189 |
| wikiData | Q105007298 |